3-amino-2-(1-but-2-ynoylpiperidin-2-yl)-5-[4-[[4-(4-cyanophenyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide

C32H28N8O3 — CID 155307725

IUPAC3-amino-2-(1-but-2-ynoylpiperidin-2-yl)-5-[4-[[4-(4-cyanophenyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide
SMILESCC#CC(=O)N1CCCCC1c1nc(-c2ccc(C(=O)Nc3cc(-c4ccc(C#N)cc4)ccn3)cc2)c(C(N)=O)n1N
InChIInChI=1S/C32H28N8O3/c1-2-5-27(41)39-17-4-3-6-25(39)31-38-28(29(30(34)42)40(31)35)22-11-13-23(14-12-22)32(43)37-26-18-24(15-16-36-26)21-9-7-20(19-33)8-10-21/h7-16,18,25H,3-4,6,17,35H2,1H3,(H2,34,42)(H,36,37,43)
InChIKeyURCXMFYRFOBWQT-UHFFFAOYSA-N
MW572.63 g/mol
LogP3.63
Rot. Bonds6

About 3-amino-2-(1-but-2-ynoylpiperidin-2-yl)-5-[4-[[4-(4-cyanophenyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide

3-amino-2-(1-but-2-ynoylpiperidin-2-yl)-5-[4-[[4-(4-cyanophenyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide (PubChem CID 155307725) has the molecular formula C32H28N8O3 and a molecular weight of 572.63 g/mol. Its IUPAC name is 3-amino-2-(1-but-2-ynoylpiperidin-2-yl)-5-[4-[[4-(4-cyanophenyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-2-(1-but-2-ynoylpiperidin-2-yl)-5-[4-[[4-(4-cyanophenyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide
PubChem CID155307725
Molecular FormulaC32H28N8O3
Molecular Weight572.63 g/mol
Exact Mass572.23
IUPAC Name3-amino-2-(1-but-2-ynoylpiperidin-2-yl)-5-[4-[[4-(4-cyanophenyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide
SMILESCC#CC(=O)N1CCCCC1c1nc(-c2ccc(C(=O)Nc3cc(-c4ccc(C#N)cc4)ccn3)cc2)c(C(N)=O)n1N
InChIInChI=1S/C32H28N8O3/c1-2-5-27(41)39-17-4-3-6-25(39)31-38-28(29(30(34)42)40(31)35)22-11-13-23(14-12-22)32(43)37-26-18-24(15-16-36-26)21-9-7-20(19-33)8-10-21/h7-16,18,25H,3-4,6,17,35H2,1H3,(H2,34,42)(H,36,37,43)
InChIKeyURCXMFYRFOBWQT-UHFFFAOYSA-N
XLogP3.63
TPSA173.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.63
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-5-[4-[(4-bromo-2-pyridinyl)carbamoyl]phenyl]-2-(1-but-2-ynoylpiperidin-2-yl)imidazole-4-carboxamide
CID 155307300
3-amino-2-[(2S)-1-but-2-ynoylpiperidin-2-yl]-5-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
CID 155307273
3-amino-2-(1-but-2-ynoylpyrrolidin-2-yl)-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
CID 155307208
3-amino-2-(1-but-2-ynoylpyrrolidin-2-yl)-5-[4-[(4-methoxy-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
CID 155307428
3-amino-2-(1-but-2-ynoylpiperidin-2-yl)-5-[4-[(5-fluoro-4-methyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
CID 175075466
(2S)-2-[1-amino-4-[4-[(4-bromo-2-pyridinyl)carbamoyl]phenyl]-5-carbamoylimidazol-2-yl]piperidine-1-carboxylic acid
CID 175072796
3-amino-2-[1-(2-cyanoacetyl)piperidin-2-yl]-5-[4-[(4-ethyl-2-pyridinyl)carbamoyl]phenyl]imidazole-4-carboxamide
CID 175072920
3-amino-2-(1-prop-2-ynoylpyrrolidin-2-yl)-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
CID 155307673
3-amino-5-[4-[(4-chloro-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-prop-1-ynylpiperidin-2-yl]imidazole-4-carboxamide
CID 175072662
3-amino-2-[1-(3-methylbut-2-enoyl)piperidin-2-yl]-5-[4-(pyridin-2-ylcarbamoyl)phenyl]imidazole-4-carboxamide
CID 155307263
3-amino-5-[4-[(4-cyano-2-pyridinyl)carbamoyl]phenyl]-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]imidazole-4-carboxylic acid
CID 155307490
4-[8-amino-3-[(2S)-1-but-2-ynoylpyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-(4-cyano-2-pyridinyl)benzamide
CID 71225878

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(1-but-2-ynoylpiperidin-2-yl)-5-[4-[[4-(4-cyanophenyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide?
The IUPAC name of 3-amino-2-(1-but-2-ynoylpiperidin-2-yl)-5-[4-[[4-(4-cyanophenyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide (CID 155307725) is 3-amino-2-(1-but-2-ynoylpiperidin-2-yl)-5-[4-[[4-(4-cyanophenyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide.
What is the SMILES notation for 3-amino-2-(1-but-2-ynoylpiperidin-2-yl)-5-[4-[[4-(4-cyanophenyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide?
The canonical SMILES for 3-amino-2-(1-but-2-ynoylpiperidin-2-yl)-5-[4-[[4-(4-cyanophenyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide is CC#CC(=O)N1CCCCC1c1nc(-c2ccc(C(=O)Nc3cc(-c4ccc(C#N)cc4)ccn3)cc2)c(C(N)=O)n1N.
What is the InChIKey of 3-amino-2-(1-but-2-ynoylpiperidin-2-yl)-5-[4-[[4-(4-cyanophenyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide?
The InChIKey is URCXMFYRFOBWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N8O3/c1-2-5-27(41)39-17-4-3-6-25(39)31-38-28(29(30(34)42)40(31)35)22-11-13-23(14-12-22)32(43)37-26-18-24(15-16-36-26)21-9-7-20(19-33)8-10-21/h7-16,18,25H,3-4,6,17,35H2,1H3,(H2,34,42)(H,36,37,43).
What are the key properties of 3-amino-2-(1-but-2-ynoylpiperidin-2-yl)-5-[4-[[4-(4-cyanophenyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide?
3-amino-2-(1-but-2-ynoylpiperidin-2-yl)-5-[4-[[4-(4-cyanophenyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide has a molecular weight of 572.63 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(1-but-2-ynoylpiperidin-2-yl)-5-[4-[[4-(4-cyanophenyl)-2-pyridinyl]carbamoyl]phenyl]imidazole-4-carboxamide is sourced from PubChem (CID 155307725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).